USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 125 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 ASN : amide:sc= -0.288 X(o=-0.38,f=-0.71) USER MOD Set 1.2: A 17 SER OG : rot 180:sc=-0.000706 USER MOD Set 1.3: A 18 MET CE :methyl -163:sc= -0.0936 (180deg=-0.598) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 0.411 (180deg=0.213) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc=-0.000414 (180deg=-0.0839) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 4.949 5.349 -6.404 1.00 0.00 N ATOM 225 CA LEU A 15 3.582 5.980 -6.394 1.00 0.00 C ATOM 226 C LEU A 15 3.679 7.503 -6.174 1.00 0.00 C ATOM 227 O LEU A 15 4.572 7.993 -5.499 1.00 0.00 O ATOM 228 CB LEU A 15 2.727 5.360 -5.281 1.00 0.00 C ATOM 229 CG LEU A 15 1.729 4.361 -5.882 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.258 3.381 -4.804 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.519 5.120 -6.431 1.00 0.00 C ATOM 0 HA LEU A 15 3.117 5.795 -7.362 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.367 4.856 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.192 6.143 -4.743 1.00 0.00 H new ATOM 0 HG LEU A 15 2.217 3.809 -6.685 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.550 2.675 -5.238 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.115 2.837 -4.407 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.773 3.932 -3.998 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.191 4.412 -6.858 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.039 5.673 -5.623 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.846 5.817 -7.203 1.00 0.00 H new ATOM 243 N ASN A 16 2.746 8.239 -6.749 1.00 0.00 N ATOM 244 CA ASN A 16 2.718 9.740 -6.623 1.00 0.00 C ATOM 245 C ASN A 16 1.311 10.202 -6.170 1.00 0.00 C ATOM 246 O ASN A 16 0.387 9.412 -6.108 1.00 0.00 O ATOM 247 CB ASN A 16 3.026 10.336 -8.007 1.00 0.00 C ATOM 248 CG ASN A 16 3.503 11.784 -7.889 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.591 12.047 -7.419 1.00 0.00 O ATOM 250 ND2 ASN A 16 2.720 12.746 -8.300 1.00 0.00 N ATOM 0 H ASN A 16 1.988 7.853 -7.312 1.00 0.00 H new ATOM 0 HA ASN A 16 3.452 10.070 -5.888 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.790 9.737 -8.502 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.134 10.294 -8.631 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.023 13.717 -8.226 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.806 12.526 -8.695 1.00 0.00 H new ATOM 257 N SER A 17 1.140 11.490 -5.887 1.00 0.00 N ATOM 258 CA SER A 17 -0.213 12.033 -5.473 1.00 0.00 C ATOM 259 C SER A 17 -1.208 11.818 -6.632 1.00 0.00 C ATOM 260 O SER A 17 -0.811 11.819 -7.786 1.00 0.00 O ATOM 261 CB SER A 17 -0.112 13.532 -5.146 1.00 0.00 C ATOM 262 OG SER A 17 0.468 14.231 -6.247 1.00 0.00 O ATOM 0 H SER A 17 1.883 12.188 -5.926 1.00 0.00 H new ATOM 0 HA SER A 17 -0.557 11.509 -4.581 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.102 13.934 -4.930 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.493 13.678 -4.251 1.00 0.00 H new ATOM 0 HG SER A 17 0.528 15.186 -6.033 1.00 0.00 H new ATOM 268 N MET A 18 -2.477 11.552 -6.318 1.00 0.00 N ATOM 269 CA MET A 18 -3.554 11.233 -7.363 1.00 0.00 C ATOM 270 C MET A 18 -3.484 9.730 -7.711 1.00 0.00 C ATOM 271 O MET A 18 -4.493 9.061 -7.831 1.00 0.00 O ATOM 272 CB MET A 18 -3.451 12.094 -8.645 1.00 0.00 C ATOM 273 CG MET A 18 -3.494 13.588 -8.292 1.00 0.00 C ATOM 274 SD MET A 18 -2.895 14.560 -9.699 1.00 0.00 S ATOM 275 CE MET A 18 -1.181 14.748 -9.143 1.00 0.00 C ATOM 0 H MET A 18 -2.823 11.542 -5.358 1.00 0.00 H new ATOM 0 HA MET A 18 -4.519 11.481 -6.921 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.524 11.865 -9.171 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.270 11.850 -9.321 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.512 13.884 -8.040 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.879 13.783 -7.414 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.705 15.557 -9.697 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.167 14.980 -8.078 1.00 0.00 H new ATOM 0 HE3 MET A 18 -0.638 13.820 -9.319 1.00 0.00 H new ATOM 285 N GLU A 19 -2.292 9.203 -7.787 1.00 0.00 N ATOM 286 CA GLU A 19 -2.064 7.739 -8.009 1.00 0.00 C ATOM 287 C GLU A 19 -2.167 7.057 -6.621 1.00 0.00 C ATOM 288 O GLU A 19 -2.597 5.927 -6.514 1.00 0.00 O ATOM 289 CB GLU A 19 -0.649 7.473 -8.588 1.00 0.00 C ATOM 290 CG GLU A 19 -0.149 8.636 -9.475 1.00 0.00 C ATOM 291 CD GLU A 19 1.038 8.167 -10.327 1.00 0.00 C ATOM 292 OE1 GLU A 19 2.078 7.866 -9.757 1.00 0.00 O ATOM 293 OE2 GLU A 19 0.889 8.122 -11.536 1.00 0.00 O ATOM 0 H GLU A 19 -1.433 9.746 -7.701 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.796 7.353 -8.718 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.053 7.316 -7.769 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.666 6.554 -9.174 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.955 8.986 -10.120 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.150 9.479 -8.851 1.00 0.00 H new ATOM 300 N ARG A 20 -1.759 7.772 -5.561 1.00 0.00 N ATOM 301 CA ARG A 20 -1.784 7.249 -4.148 1.00 0.00 C ATOM 302 C ARG A 20 -3.195 7.259 -3.501 1.00 0.00 C ATOM 303 O ARG A 20 -3.349 6.890 -2.348 1.00 0.00 O ATOM 304 CB ARG A 20 -0.837 8.125 -3.308 1.00 0.00 C ATOM 305 CG ARG A 20 0.621 7.681 -3.498 1.00 0.00 C ATOM 306 CD ARG A 20 0.909 6.424 -2.669 1.00 0.00 C ATOM 307 NE ARG A 20 2.322 6.455 -2.180 1.00 0.00 N ATOM 308 CZ ARG A 20 2.573 6.627 -0.911 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.548 5.600 -0.095 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.853 7.826 -0.461 1.00 0.00 N ATOM 0 H ARG A 20 -1.402 8.724 -5.637 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.470 6.205 -4.176 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.945 9.170 -3.599 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.109 8.058 -2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.812 7.481 -4.552 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.294 8.484 -3.199 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.223 6.369 -1.824 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.743 5.532 -3.273 1.00 0.00 H new ATOM 0 HE ARG A 20 3.091 6.341 -2.840 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.333 4.669 -0.453 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.744 5.732 0.897 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.874 8.619 -1.102 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.050 7.966 0.530 1.00 0.00 H new ATOM 324 N VAL A 21 -4.210 7.637 -4.225 1.00 0.00 N ATOM 325 CA VAL A 21 -5.618 7.630 -3.674 1.00 0.00 C ATOM 326 C VAL A 21 -6.320 6.367 -4.202 1.00 0.00 C ATOM 327 O VAL A 21 -6.916 5.619 -3.443 1.00 0.00 O ATOM 328 CB VAL A 21 -6.361 8.947 -4.049 1.00 0.00 C ATOM 329 CG1 VAL A 21 -6.107 9.318 -5.507 1.00 0.00 C ATOM 330 CG2 VAL A 21 -7.874 8.814 -3.814 1.00 0.00 C ATOM 0 H VAL A 21 -4.135 7.957 -5.191 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.616 7.597 -2.585 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.971 9.735 -3.406 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.636 10.241 -5.745 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.038 9.461 -5.665 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.465 8.517 -6.154 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.368 9.748 -4.084 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.268 8.004 -4.428 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.061 8.595 -2.763 1.00 0.00 H new ATOM 340 N GLU A 22 -6.151 6.089 -5.474 1.00 0.00 N ATOM 341 CA GLU A 22 -6.686 4.823 -6.080 1.00 0.00 C ATOM 342 C GLU A 22 -5.812 3.671 -5.527 1.00 0.00 C ATOM 343 O GLU A 22 -6.307 2.598 -5.231 1.00 0.00 O ATOM 344 CB GLU A 22 -6.598 4.890 -7.618 1.00 0.00 C ATOM 345 CG GLU A 22 -7.259 3.652 -8.259 1.00 0.00 C ATOM 346 CD GLU A 22 -8.726 3.521 -7.811 1.00 0.00 C ATOM 347 OE1 GLU A 22 -9.536 4.320 -8.248 1.00 0.00 O ATOM 348 OE2 GLU A 22 -9.010 2.621 -7.035 1.00 0.00 O ATOM 0 H GLU A 22 -5.657 6.695 -6.129 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.735 4.670 -5.826 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.088 5.796 -7.976 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.554 4.950 -7.925 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.212 3.730 -9.345 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.707 2.754 -7.980 1.00 0.00 H new ATOM 355 N TRP A 23 -4.518 3.943 -5.319 1.00 0.00 N ATOM 356 CA TRP A 23 -3.562 2.960 -4.699 1.00 0.00 C ATOM 357 C TRP A 23 -4.158 2.529 -3.365 1.00 0.00 C ATOM 358 O TRP A 23 -4.411 1.377 -3.159 1.00 0.00 O ATOM 359 CB TRP A 23 -2.185 3.706 -4.485 1.00 0.00 C ATOM 360 CG TRP A 23 -1.602 3.544 -3.077 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.421 4.508 -2.142 1.00 0.00 C ATOM 362 CD2 TRP A 23 -1.156 2.336 -2.467 1.00 0.00 C ATOM 363 NE1 TRP A 23 -0.875 3.926 -1.003 1.00 0.00 N ATOM 364 CE2 TRP A 23 -0.680 2.582 -1.173 1.00 0.00 C ATOM 365 CE3 TRP A 23 -1.129 1.077 -2.953 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.168 1.553 -0.381 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.625 0.017 -2.191 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.133 0.257 -0.897 1.00 0.00 C ATOM 0 H TRP A 23 -4.088 4.834 -5.565 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.400 2.082 -5.324 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.464 3.332 -5.211 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.323 4.768 -4.691 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.661 5.554 -2.261 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.649 4.436 -0.149 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.503 0.884 -3.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.195 1.757 0.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.614 -0.984 -2.597 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.268 -0.554 -0.307 1.00 0.00 H new ATOM 379 N LEU A 24 -4.342 3.481 -2.478 1.00 0.00 N ATOM 380 CA LEU A 24 -4.882 3.214 -1.113 1.00 0.00 C ATOM 381 C LEU A 24 -6.299 2.557 -1.199 1.00 0.00 C ATOM 382 O LEU A 24 -6.691 1.834 -0.302 1.00 0.00 O ATOM 383 CB LEU A 24 -4.875 4.564 -0.320 1.00 0.00 C ATOM 384 CG LEU A 24 -6.271 4.988 0.198 1.00 0.00 C ATOM 385 CD1 LEU A 24 -6.500 4.436 1.609 1.00 0.00 C ATOM 386 CD2 LEU A 24 -6.347 6.518 0.238 1.00 0.00 C ATOM 0 H LEU A 24 -4.131 4.463 -2.655 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.259 2.497 -0.578 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.195 4.474 0.527 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.481 5.351 -0.963 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.036 4.591 -0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.485 4.740 1.963 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.442 3.348 1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.736 4.827 2.281 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.328 6.824 0.602 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.576 6.903 0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.192 6.916 -0.765 1.00 0.00 H new ATOM 398 N ARG A 25 -7.038 2.742 -2.297 1.00 0.00 N ATOM 399 CA ARG A 25 -8.365 2.029 -2.456 1.00 0.00 C ATOM 400 C ARG A 25 -8.096 0.487 -2.394 1.00 0.00 C ATOM 401 O ARG A 25 -8.975 -0.293 -2.097 1.00 0.00 O ATOM 402 CB ARG A 25 -8.985 2.389 -3.820 1.00 0.00 C ATOM 403 CG ARG A 25 -10.496 2.611 -3.677 1.00 0.00 C ATOM 404 CD ARG A 25 -10.815 4.108 -3.775 1.00 0.00 C ATOM 405 NE ARG A 25 -10.818 4.531 -5.212 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.912 4.445 -5.925 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.830 5.378 -5.831 1.00 0.00 N ATOM 408 NH2 ARG A 25 -12.082 3.427 -6.733 1.00 0.00 N ATOM 0 H ARG A 25 -6.778 3.348 -3.075 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.054 2.328 -1.666 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.514 3.289 -4.215 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.794 1.590 -4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.028 2.065 -4.456 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.841 2.219 -2.720 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.786 4.313 -3.324 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.076 4.684 -3.218 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.962 4.888 -5.637 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.690 6.169 -5.203 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.683 5.312 -6.386 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.363 2.707 -6.804 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.933 3.355 -7.291 1.00 0.00 H new ATOM 422 N LYS A 26 -6.854 0.090 -2.673 1.00 0.00 N ATOM 423 CA LYS A 26 -6.383 -1.323 -2.650 1.00 0.00 C ATOM 424 C LYS A 26 -5.312 -1.483 -1.540 1.00 0.00 C ATOM 425 O LYS A 26 -5.367 -2.411 -0.756 1.00 0.00 O ATOM 426 CB LYS A 26 -5.727 -1.580 -4.027 1.00 0.00 C ATOM 427 CG LYS A 26 -6.604 -2.525 -4.858 1.00 0.00 C ATOM 428 CD LYS A 26 -7.660 -1.713 -5.628 1.00 0.00 C ATOM 429 CE LYS A 26 -7.043 -1.126 -6.908 1.00 0.00 C ATOM 430 NZ LYS A 26 -7.017 0.366 -6.824 1.00 0.00 N ATOM 0 H LYS A 26 -6.118 0.748 -2.929 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.200 -2.018 -2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.592 -0.637 -4.556 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.737 -2.015 -3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.986 -3.090 -5.556 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.093 -3.249 -4.207 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.507 -2.351 -5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.043 -0.910 -4.998 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.031 -1.509 -7.043 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.621 -1.440 -7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.332 0.740 -7.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.963 0.742 -7.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.739 0.655 -5.864 1.00 0.00 H new ATOM 444 N LYS A 27 -4.300 -0.607 -1.540 1.00 0.00 N ATOM 445 CA LYS A 27 -3.125 -0.679 -0.592 1.00 0.00 C ATOM 446 C LYS A 27 -2.491 -2.077 -0.713 1.00 0.00 C ATOM 447 O LYS A 27 -1.966 -2.619 0.230 1.00 0.00 O ATOM 448 CB LYS A 27 -3.480 -0.358 0.859 1.00 0.00 C ATOM 449 CG LYS A 27 -4.465 0.774 0.961 1.00 0.00 C ATOM 450 CD LYS A 27 -3.888 1.945 1.790 1.00 0.00 C ATOM 451 CE LYS A 27 -3.331 1.474 3.154 1.00 0.00 C ATOM 452 NZ LYS A 27 -4.361 0.690 3.913 1.00 0.00 N ATOM 0 H LYS A 27 -4.250 0.180 -2.187 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.414 0.094 -0.882 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.897 -1.245 1.335 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.573 -0.100 1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.724 1.125 -0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.386 0.418 1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.094 2.433 1.224 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.666 2.690 1.955 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.444 0.860 2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.020 2.338 3.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.036 0.545 4.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.260 1.213 3.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.502 -0.233 3.455 1.00 0.00 H new